[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid

C28H27F3N8O6 — CID 118061353

About [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid

[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 118061353) has the molecular formula C28H27F3N8O6 and a molecular weight of 628.57 g/mol. Its IUPAC name is [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

• Compound Name: [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid
• PubChem CID: 118061353
• Molecular Formula: C28H27F3N8O6
• Molecular Weight: 628.57 g/mol
• Exact Mass: 628.20
• IUPAC Name: [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid
• SMILES: Cn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)O)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1
• InChI: InChI=1S/C28H27F3N8O6/c1-36-14-20(23(35-36)38-10-9-37(26(38)41)11-12-44-15-18-5-3-2-4-6-18)33-24(40)21-16-45-25(34-21)19-7-8-32-22(13-19)39(27(42)43)17-28(29,30)31/h2-8,13-14,16H,9-12,15,17H2,1H3,(H,33,40)(H,42,43)
• InChIKey: BIXCMANAIKTQDZ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 159.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid?

The IUPAC name of [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid (CID 118061353) is [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid.

What is the SMILES notation for [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid?

The canonical SMILES for [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid is Cn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)O)c3)n2)c(N2CCN(CCOCc3ccccc3)C2=O)n1.

What is the InChIKey of [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid?

The InChIKey is BIXCMANAIKTQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O6/c1-36-14-20(23(35-36)38-10-9-37(26(38)41)11-12-44-15-18-5-3-2-4-6-18)33-24(40)21-16-45-25(34-21)19-7-8-32-22(13-19)39(27(42)43)17-28(29,30)31/h2-8,13-14,16H,9-12,15,17H2,1H3,(H,33,40)(H,42,43).

What are the key properties of [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid?

[4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 628.57 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[1-methyl-3-[2-oxo-3-(2-phenylmethoxyethyl)imidazolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 118061353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).